1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 385718
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C22H30N4OS/c1-17-8-6-7-11-21(17)28-19-12-14-25(15-13-19)22(27)20-16-26(24-23-20)18-9-4-2-3-5-10-18/h6-8,11,16,18-19H,2-5,9-10,12-15H2,1H3
• InChIKey: QIJZMGIYXITJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.691877
• LogD (pH = 7.4): 4.691877
• Log P: 4.691877
• 摩尔折射率: 126.8529 cm^3
• 极化性: 44.06607 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -6.38
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4